GENERAL INFO

Title: 000221174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -772.732852127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5269 1.4899 0.8464 2.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5900 -93.5507 -104.0697 -3.4035 3.1368 -0.5698

JOB |

Energies

Energy Value Units
SCF Done: -772.732922802 Eh
Zero-point correction 0.367278 Eh
Thermal correction to Energy 0.388533 Eh
Thermal correction to Enthalpy 0.389477 Eh
Thermal correction to Gibbs Free Energy 0.315607 Eh
Sum of electronic and zero-point Energies -772.365645 Eh
Sum of electronic and thermal Energies -772.344390 Eh
Sum of electronic and thermal Enthalpies -772.343446 Eh
Sum of electronic and thermal Free Energies -772.417316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2054 0.6136 0.1678 2.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4615 -89.8206 -104.8432 0.8991 0.8990 0.7973

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